(2E,5E)-2,5-bis[[4-(dimethylamino)phenyl]methylidene]cyclopentan-1-one

C23H26N2O — CID 6382486

IUPAC(2E,5E)-2,5-bis[[4-(dimethylamino)phenyl]methylidene]cyclopentan-1-one
SMILESCN(C)c1ccc(/C=C2\CC/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C23H26N2O/c1-24(2)21-11-5-17(6-12-21)15-19-9-10-20(23(19)26)16-18-7-13-22(14-8-18)25(3)4/h5-8,11-16H,9-10H2,1-4H3/b19-15+,20-16+
InChIKeyGPXHIYXWGUYGHF-MXWIWYRXSA-N
MW346.47 g/mol
LogP4.65
Rot. Bonds4

About (2E,5E)-2,5-bis[[4-(dimethylamino)phenyl]methylidene]cyclopentan-1-one

(2E,5E)-2,5-bis[[4-(dimethylamino)phenyl]methylidene]cyclopentan-1-one (PubChem CID 6382486) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is (2E,5E)-2,5-bis[[4-(dimethylamino)phenyl]methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E,5E)-2,5-bis[[4-(dimethylamino)phenyl]methylidene]cyclopentan-1-one
PubChem CID6382486
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name(2E,5E)-2,5-bis[[4-(dimethylamino)phenyl]methylidene]cyclopentan-1-one
SMILESCN(C)c1ccc(/C=C2\CC/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C23H26N2O/c1-24(2)21-11-5-17(6-12-21)15-19-9-10-20(23(19)26)16-18-7-13-22(14-8-18)25(3)4/h5-8,11-16H,9-10H2,1-4H3/b19-15+,20-16+
InChIKeyGPXHIYXWGUYGHF-MXWIWYRXSA-N
XLogP4.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2,5-bis[[4-(dimethylamino)phenyl]methylidene]cyclopentan-1-one?
The IUPAC name of (2E,5E)-2,5-bis[[4-(dimethylamino)phenyl]methylidene]cyclopentan-1-one (CID 6382486) is (2E,5E)-2,5-bis[[4-(dimethylamino)phenyl]methylidene]cyclopentan-1-one.
What is the SMILES notation for (2E,5E)-2,5-bis[[4-(dimethylamino)phenyl]methylidene]cyclopentan-1-one?
The canonical SMILES for (2E,5E)-2,5-bis[[4-(dimethylamino)phenyl]methylidene]cyclopentan-1-one is CN(C)c1ccc(/C=C2\CC/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1.
What is the InChIKey of (2E,5E)-2,5-bis[[4-(dimethylamino)phenyl]methylidene]cyclopentan-1-one?
The InChIKey is GPXHIYXWGUYGHF-MXWIWYRXSA-N. The full InChI is InChI=1S/C23H26N2O/c1-24(2)21-11-5-17(6-12-21)15-19-9-10-20(23(19)26)16-18-7-13-22(14-8-18)25(3)4/h5-8,11-16H,9-10H2,1-4H3/b19-15+,20-16+.
What are the key properties of (2E,5E)-2,5-bis[[4-(dimethylamino)phenyl]methylidene]cyclopentan-1-one?
(2E,5E)-2,5-bis[[4-(dimethylamino)phenyl]methylidene]cyclopentan-1-one has a molecular weight of 346.47 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2,5-bis[[4-(dimethylamino)phenyl]methylidene]cyclopentan-1-one is sourced from PubChem (CID 6382486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).